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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | DMF_sp2_ts_pdpf3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3572.02169297; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdph3_c_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17803600; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdpme32_c_transnoulliu_fromTHF | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.29214136; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdpme32_c_transnoulliu_freqread | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28331552; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdpme32_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.29214135; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdpme32_s_translliulliu | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28356157; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdpme32_s_translliufix | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.24210643; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdpme3_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.14411453; Eh |
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